2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H27F2N3O4 — CID 77404971

About 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77404971) has the molecular formula C32H27F2N3O4 and a molecular weight of 555.58 g/mol. Its IUPAC name is 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 77404971
• Molecular Formula: C32H27F2N3O4
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.20
• IUPAC Name: 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2c(F)c(-c3cncnc3)c(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H27F2N3O4/c1-16-11-21-20(12-22(33)25(28(21)34)18-13-35-15-36-14-18)27(24(16)30(31(38)39)41-32(2,3)4)19-5-6-23-26-17(8-10-40-23)7-9-37-29(19)26/h5-7,9,11-15,30H,8,10H2,1-4H3,(H,38,39)
• InChIKey: NAILZSUTYGIKEM-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77404971) is 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(F)c(-c3cncnc3)c(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is NAILZSUTYGIKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N3O4/c1-16-11-21-20(12-22(33)25(28(21)34)18-13-35-15-36-14-18)27(24(16)30(31(38)39)41-32(2,3)4)19-5-6-23-26-17(8-10-40-23)7-9-37-29(19)26/h5-7,9,11-15,30H,8,10H2,1-4H3,(H,38,39).

What are the key properties of 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 555.58 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77404971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).